S18-000003

COA

级别和纯度:

≥99%

CAS编号: 2068119-11-7
分子式: C₂₆H₂₅F₃N₂O₄S
分子量: 518.55
PubChem编号: 137796283

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货号 (SKU)	包装规格	是否现货
S648830-5mg	5mg	期货
S648830-10mg	10mg	期货
S648830-25mg	25mg	期货
S648830-50mg	50mg	期货

查看相关系列

Metabolic Enzyme/Protease (4889) ROR (47) Vitamin D Related/Nuclear Receptor (908) 脂质代谢 (4331)

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基本描述

规格或纯度	≥99%
英文名称	S18-000003
生化机理	S18-000003 是一种强效、选择性和口服活性的视黄酸受体相关孤儿受体-γ-t（RORγt）抑制剂，在竞争性结合试验中，它对人类 RORγt 的 IC 50 小于 30 nM。在竞争性结合试验中，S18-000003 对人 RORγt 的 IC 50 小于 30 nM。
储存温度	-20°C储存
运输条件	超低温冰袋运输
产品介绍	S18-000003 is a potent, selective and orally active inhibitor of retinoic acid receptor-related orphan receptor-gamma-t (RORγt) , with an IC 50 of <30 nM towards human RORγt in competitive binding assays. S18-000003 shows selectivity for RORγt over other ROR family members (IC 50 >10 μM). S18-000003 can be used for the research of psoriasis with low risk of thymic aberrations In Vitro S18-000003 inhibits human and mouse RORγt-dependent transactivation, with IC 50 s of 0.029 and 0.34 μM respectively in cell-based GAL4 promoter reporter assays. S18-000003 (0.003-0.3 μM; 7 d) dose-dependently inhibits Th17 cell differentiation from human naive CD4 + T cells, with an IC 50 of 0.024 μM. S18-000003 (0.1-3 μM; 4 d) inhibits the differentiation of mouse Th17 cells from splenic naive CD4 + T cells, with an IC 50 of 0.20 μM. S18-000003 (0.03-1 μM; 3 d) reduces the IL-17 production in human PBMCs in a dose-dependent manner, and does not inhibit either the production of other cytokines (IL-2, IL-4, IL-10 and IFN-g) or cell proliferation. S18-000003 (0.1-3 μM; 3 d) reduces IL-17 and IL-22 production in PBMCs from psoriatic mice in a dose-dependent manner. MCE has not independently confirmed the accuracy of these methods. They are for reference only. In Vivo S18-000003 (30-100 mg/kg; p.o.) inhibits IL-17 production in the skin of IL-23-treated mice in a dose-dependent manner . S18-000003 (0.1-8%; 100mL; topically administration once daily for 14 days) ameliorates psoriasis-like lesions in TPA-induced K14.Stat3C transgenic mice, and has little impact on the thymus. S18-000003 (0.5 mg/kg; i.v.) exhibits the half-life (3.2 h), AUC (1930 ng•h/mL), CL tot (4.33 mL/min/kg) and Vd ss in rats . S18-000003 (1 mg/kg; p.o.) exhibits the oral bioavailability (54.5%), C max (185 ng/mL), AUC (2110 ng•h/mL) and T max (4 h) in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:RORγt <30 nM (IC 50 )
纯度	≥99%

关联靶点（人）

RORC Tchem 核受体ROR-gamma(Nuclear receptor ROR-gamma) (2 活性数据)

点击查看靶蛋白信息： RORC

活性类型	活性值-log(M)	作用机制	期刊	参考文献(PubMed IDs)

NR1H3 Tchem LXR-alpha (2891 活性数据)

点击查看靶蛋白信息： NR1H3

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

NR1H2 Tchem LXR-beta (3841 活性数据)

点击查看靶蛋白信息： NR1H2

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

RORA Tchem Nuclear receptor ROR-alpha (562 活性数据)

点击查看靶蛋白信息： RORA

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

关联靶点（其它种属）

Mus musculus (284745 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 活性数据)

点击查看此靶标相关信息

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 活性数据)

点击查看靶蛋白信息： Rorc

活性类型	Relation	Activity value	Units	Action Type	期刊	PubMed Id	doi	Assay Aladdin ID

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

分子类型	小分子
IIUPAC Name	N-(2,4-difluorophenyl)-2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-2-fluorophenyl]-2-methylpropanamide
INCHI	1S/C26H25F3N2O4S/c1-4-36(34,35)19-9-5-16(6-10-19)13-24(32)30-18-8-11-20(21(28)15-18)26(2,3)25(33)31-23-12-7-17(27)14-22(23)29/h5-12,14-15H,4,13H2,1-3H3,(H,30,32)(H,31,33)
InChi Key	DZUAIKQCQQBQJM-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)C(C)(C)C(=O)NC3=C(C=C(C=C3)F)F)F
Isomeric SMILES	CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)C(C)(C)C(=O)NC3=C(C=C(C=C3)F)F)F
PubChem CID	137796283
MeSH Entry Terms	N-(2,4-difluorophenyl)-2-(4-((2-(4-ethylsulfonylphenyl)acetyl)amino)-2-fluorophenyl)-2-methylpropanamide;S18-000003
分子量	518.55

化学和物理性质

溶解性	DMSO : 100 mg/mL (192.85 mM; Need ultrasonic)
分子量	518.500 g/mol
XLogP3	4.300
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	7
可旋转键计数Rotatable Bond Count	8
精确质量Exact Mass	518.149 Da
单同位素质量Monoisotopic Mass	518.149 Da
拓扑极表面积Topological Polar Surface Area	101.000 Å²
重原子数Heavy Atom Count	36
形式电荷Formal Charge	0
复杂度Complexity	871.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

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